8-[3-chloro-5-(4-piperazin-1-ylphenyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

C23H28ClN5O — CID 118730675

IUPAC8-[3-chloro-5-(4-piperazin-1-ylphenyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(N3CCNCC3)cc1)CC2
InChIInChI=1S/C23H28ClN5O/c24-20-16-26-15-19(17-1-3-18(4-2-17)28-13-9-25-10-14-28)21(20)29-11-6-23(7-12-29)5-8-27-22(23)30/h1-4,15-16,25H,5-14H2,(H,27,30)
InChIKeyLVDIBXLQOSELNY-UHFFFAOYSA-N
MW425.96 g/mol
LogP2.92
Rot. Bonds3

About 8-[3-chloro-5-(4-piperazin-1-ylphenyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one

8-[3-chloro-5-(4-piperazin-1-ylphenyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (PubChem CID 118730675) has the molecular formula C23H28ClN5O and a molecular weight of 425.96 g/mol. Its IUPAC name is 8-[3-chloro-5-(4-piperazin-1-ylphenyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.

Molecular Properties

Compound Name8-[3-chloro-5-(4-piperazin-1-ylphenyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
PubChem CID118730675
Molecular FormulaC23H28ClN5O
Molecular Weight425.96 g/mol
Exact Mass425.20
IUPAC Name8-[3-chloro-5-(4-piperazin-1-ylphenyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one
SMILESO=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(N3CCNCC3)cc1)CC2
InChIInChI=1S/C23H28ClN5O/c24-20-16-26-15-19(17-1-3-18(4-2-17)28-13-9-25-10-14-28)21(20)29-11-6-23(7-12-29)5-8-27-22(23)30/h1-4,15-16,25H,5-14H2,(H,27,30)
InChIKeyLVDIBXLQOSELNY-UHFFFAOYSA-N
XLogP2.92
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.96
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[3-chloro-5-(4-piperazin-1-ylphenyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The IUPAC name of 8-[3-chloro-5-(4-piperazin-1-ylphenyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one (CID 118730675) is 8-[3-chloro-5-(4-piperazin-1-ylphenyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one.
What is the SMILES notation for 8-[3-chloro-5-(4-piperazin-1-ylphenyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The canonical SMILES for 8-[3-chloro-5-(4-piperazin-1-ylphenyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is O=C1NCCC12CCN(c1c(Cl)cncc1-c1ccc(N3CCNCC3)cc1)CC2.
What is the InChIKey of 8-[3-chloro-5-(4-piperazin-1-ylphenyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
The InChIKey is LVDIBXLQOSELNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28ClN5O/c24-20-16-26-15-19(17-1-3-18(4-2-17)28-13-9-25-10-14-28)21(20)29-11-6-23(7-12-29)5-8-27-22(23)30/h1-4,15-16,25H,5-14H2,(H,27,30).
What are the key properties of 8-[3-chloro-5-(4-piperazin-1-ylphenyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one?
8-[3-chloro-5-(4-piperazin-1-ylphenyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one has a molecular weight of 425.96 g/mol, XLogP of 2.92, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-chloro-5-(4-piperazin-1-ylphenyl)-4-pyridinyl]-2,8-diazaspiro[4.5]decan-1-one is sourced from PubChem (CID 118730675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).